NPASS Natural Product

Natural Product: NPC49911

Natural Product ID:	NPC49911
Common Name:	(8S)-7,8-Dihydro-6-Oxo-Tingenol
IUPAC Name:	(2R,4aS,6aR,6aR,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,13,14,14b-decahydropicene-3,8-dione
Synonyms:
Molecular Formula:	C28H38O4
Standard InCHIKey:	RKKYEEPDFKREFN-UXGSNJJMSA-N
Standard InCHI:	InChI=1S/C28H38O4/c1-15-11-21-25(3,14-20(15)31)7-9-28(6)22-13-18(29)23-16(2)24(32)19(30)12-17(23)26(22,4)8-10-27(21,28)5/h12,15,21-22,30,32H,7-11,13-14H2,1-6H3/t15-,21-,22-,25+,26+,27+,28-/m1/s1
Canonical SMILES:	C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@H]1CC(=O)c1c2cc(O)c(c1C)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13212	Maytenus amazonica	Species	Celastraceae	Eukaryota				PMID[10096852]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	5	ug/ml	Open TG-GATES in vivo data: Organ Weight
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	25	ug/ml	Open TG-GATES in vivo data: Organ Weight
NPT81	Cell Line	A549	Homo sapiens	IC50	=	5	ug/ml	18989978
NPT2	Others	Unspecified		IC50	=	10	ug/ml	20038128
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	10	ug/ml	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC49911 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	266
0.1-0.2	1268
0.2-0.3	2220
0.3-0.4	5092
0.4-0.5	7691
0.5-0.6	4807
0.6-0.7	7122
0.7-0.8	2215
0.8-0.85	140
0.85-0.9	55
0.9-0.95	12
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9847	High Similarity	NPC277559
0.9485	High Similarity	NPC184935
0.942	High Similarity	NPC470038
0.9338	High Similarity	NPC470035
0.9248	High Similarity	NPC111845
0.9149	High Similarity	NPC10842
0.9111	High Similarity	NPC153088
0.9104	High Similarity	NPC138472
0.9091	High Similarity	NPC470037
0.9051	High Similarity	NPC469680
0.9051	High Similarity	NPC471974
0.9051	High Similarity	NPC469681
0.9	High Similarity	NPC199936
0.8971	High Similarity	NPC103082
0.8955	High Similarity	NPC243305
0.8921	High Similarity	NPC471853
0.8913	High Similarity	NPC230811
0.8824	High Similarity	NPC4170
0.8824	High Similarity	NPC476282
0.8797	High Similarity	NPC84672
0.8797	High Similarity	NPC176130
0.8797	High Similarity	NPC78364
0.8797	High Similarity	NPC69424
0.8794	High Similarity	NPC248068
0.8786	High Similarity	NPC476534
0.8768	High Similarity	NPC7464
0.8741	High Similarity	NPC108129
0.8696	High Similarity	NPC43353
0.8676	High Similarity	NPC291001
0.8667	High Similarity	NPC276238
0.8667	High Similarity	NPC303910
0.8657	High Similarity	NPC72667
0.8643	High Similarity	NPC23667
0.8643	High Similarity	NPC51531
0.8643	High Similarity	NPC149773
0.8643	High Similarity	NPC114333
0.8643	High Similarity	NPC42384
0.8643	High Similarity	NPC469857
0.8643	High Similarity	NPC5014
0.8643	High Similarity	NPC91887
0.8643	High Similarity	NPC473479
0.8643	High Similarity	NPC297797
0.8643	High Similarity	NPC473779
0.8643	High Similarity	NPC165191
0.8643	High Similarity	NPC157284
0.8643	High Similarity	NPC46242
0.8643	High Similarity	NPC50615
0.8643	High Similarity	NPC477849
0.8643	High Similarity	NPC289358
0.8643	High Similarity	NPC245760
0.8643	High Similarity	NPC28592
0.8623	High Similarity	NPC202225
0.8623	High Similarity	NPC293454
0.8611	High Similarity	NPC75295
0.8593	High Similarity	NPC234175
0.8582	High Similarity	NPC294330
0.8582	High Similarity	NPC254492
0.8571	High Similarity	NPC199273
0.8561	High Similarity	NPC258502
0.8551	High Similarity	NPC294226
0.8542	High Similarity	NPC196941
0.8542	High Similarity	NPC309169
0.854	High Similarity	NPC471851
0.8529	High Similarity	NPC171460
0.8521	High Similarity	NPC473527
0.8511	High Similarity	NPC416
0.8511	High Similarity	NPC61398
0.8503	High Similarity	NPC142654
0.8493	Intermediate Similarity	NPC52692
0.8487	Intermediate Similarity	NPC185617
0.8483	Intermediate Similarity	NPC258856
0.844	Intermediate Similarity	NPC475957
0.8433	Intermediate Similarity	NPC15127
0.8417	Intermediate Similarity	NPC477139
0.8417	Intermediate Similarity	NPC78307
0.8414	Intermediate Similarity	NPC8493
0.8414	Intermediate Similarity	NPC469375
0.8414	Intermediate Similarity	NPC144247
0.8414	Intermediate Similarity	NPC294679
0.8414	Intermediate Similarity	NPC145301
0.8403	Intermediate Similarity	NPC469855
0.8403	Intermediate Similarity	NPC471971
0.8403	Intermediate Similarity	NPC30846
0.8403	Intermediate Similarity	NPC471972
0.8346	Intermediate Similarity	NPC154696
0.8333	Intermediate Similarity	NPC117609
0.8333	Intermediate Similarity	NPC92079
0.8321	Intermediate Similarity	NPC3009
0.8321	Intermediate Similarity	NPC96024
0.831	Intermediate Similarity	NPC147418
0.8299	Intermediate Similarity	NPC143685
0.8288	Intermediate Similarity	NPC469856
0.8288	Intermediate Similarity	NPC469854
0.8284	Intermediate Similarity	NPC282577
0.8276	Intermediate Similarity	NPC477209
0.8276	Intermediate Similarity	NPC85310
0.8276	Intermediate Similarity	NPC192597
0.8276	Intermediate Similarity	NPC141817
0.8276	Intermediate Similarity	NPC477873
0.8276	Intermediate Similarity	NPC239136
0.8276	Intermediate Similarity	NPC19631
0.8276	Intermediate Similarity	NPC469447
0.8276	Intermediate Similarity	NPC229218
0.8276	Intermediate Similarity	NPC169214
0.8276	Intermediate Similarity	NPC176030
0.8273	Intermediate Similarity	NPC18798
0.8267	Intermediate Similarity	NPC124842
0.8267	Intermediate Similarity	NPC35
0.8248	Intermediate Similarity	NPC324209
0.8244	Intermediate Similarity	NPC16030
0.8235	Intermediate Similarity	NPC137750
0.8231	Intermediate Similarity	NPC12402
0.8231	Intermediate Similarity	NPC68441
0.8227	Intermediate Similarity	NPC161964
0.8227	Intermediate Similarity	NPC287604
0.8227	Intermediate Similarity	NPC472262
0.8219	Intermediate Similarity	NPC174905
0.8219	Intermediate Similarity	NPC313047
0.8219	Intermediate Similarity	NPC295712
0.8219	Intermediate Similarity	NPC451542
0.8219	Intermediate Similarity	NPC474203
0.8219	Intermediate Similarity	NPC293545
0.82	Intermediate Similarity	NPC48949
0.8188	Intermediate Similarity	NPC229894
0.8188	Intermediate Similarity	NPC264229
0.8188	Intermediate Similarity	NPC46549
0.8182	Intermediate Similarity	NPC36868
0.8182	Intermediate Similarity	NPC53001
0.8182	Intermediate Similarity	NPC471152
0.8176	Intermediate Similarity	NPC476535
0.8176	Intermediate Similarity	NPC273798
0.8176	Intermediate Similarity	NPC471970
0.8176	Intermediate Similarity	NPC477208
0.8175	Intermediate Similarity	NPC15837
0.8169	Intermediate Similarity	NPC80035
0.8169	Intermediate Similarity	NPC477596
0.8163	Intermediate Similarity	NPC53520
0.8162	Intermediate Similarity	NPC181334
0.8158	Intermediate Similarity	NPC62051
0.8156	Intermediate Similarity	NPC225051
0.8156	Intermediate Similarity	NPC474715
0.8148	Intermediate Similarity	NPC91478
0.8148	Intermediate Similarity	NPC176208
0.8138	Intermediate Similarity	NPC203063
0.8134	Intermediate Similarity	NPC259703
0.8134	Intermediate Similarity	NPC32322
0.8129	Intermediate Similarity	NPC117899
0.8125	Intermediate Similarity	NPC206207
0.8125	Intermediate Similarity	NPC87723
0.8125	Intermediate Similarity	NPC13715
0.8125	Intermediate Similarity	NPC141368
0.8116	Intermediate Similarity	NPC471530
0.8112	Intermediate Similarity	NPC472308
0.8112	Intermediate Similarity	NPC191976
0.8108	Intermediate Similarity	NPC225351
0.8108	Intermediate Similarity	NPC8102
0.8108	Intermediate Similarity	NPC66894
0.8102	Intermediate Similarity	NPC123506
0.8102	Intermediate Similarity	NPC87985
0.8099	Intermediate Similarity	NPC477594
0.8099	Intermediate Similarity	NPC50924
0.8095	Intermediate Similarity	NPC296752
0.8095	Intermediate Similarity	NPC100242
0.8088	Intermediate Similarity	NPC471187
0.8088	Intermediate Similarity	NPC198014
0.8082	Intermediate Similarity	NPC477275
0.8077	Intermediate Similarity	NPC266365
0.8074	Intermediate Similarity	NPC249340
0.8074	Intermediate Similarity	NPC253627
0.8074	Intermediate Similarity	NPC120545
0.8074	Intermediate Similarity	NPC162935
0.8069	Intermediate Similarity	NPC472903
0.8067	Intermediate Similarity	NPC132810
0.8058	Intermediate Similarity	NPC48248
0.8058	Intermediate Similarity	NPC193203
0.8056	Intermediate Similarity	NPC290030
0.8056	Intermediate Similarity	NPC264022
0.8054	Intermediate Similarity	NPC474991
0.8043	Intermediate Similarity	NPC71610
0.8042	Intermediate Similarity	NPC249272
0.8042	Intermediate Similarity	NPC283088
0.8041	Intermediate Similarity	NPC126707
0.8041	Intermediate Similarity	NPC79627
0.8041	Intermediate Similarity	NPC227841
0.8028	Intermediate Similarity	NPC475346
0.8028	Intermediate Similarity	NPC18982
0.8028	Intermediate Similarity	NPC475627
0.8028	Intermediate Similarity	NPC475457
0.8027	Intermediate Similarity	NPC291078
0.8027	Intermediate Similarity	NPC469520
0.8027	Intermediate Similarity	NPC11314
0.8026	Intermediate Similarity	NPC306011
0.8026	Intermediate Similarity	NPC472838
0.8026	Intermediate Similarity	NPC144283
0.8015	Intermediate Similarity	NPC11250
0.8014	Intermediate Similarity	NPC476847
0.8014	Intermediate Similarity	NPC244699
0.8014	Intermediate Similarity	NPC72669
0.8014	Intermediate Similarity	NPC474517
0.8014	Intermediate Similarity	NPC169452

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC49911 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	993
0.2-0.3	1402
0.3-0.4	2727
0.4-0.5	2187
0.5-0.6	1070
0.6-0.7	444
0.7-0.8	43
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8333	Intermediate Similarity	NPD8166	Discontinued
0.8231	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD7390	Discontinued
0.7926	Intermediate Similarity	NPD3019	Approved
0.7862	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD2932	Approved
0.7778	Intermediate Similarity	NPD7458	Discontinued
0.7721	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD7003	Approved
0.7714	Intermediate Similarity	NPD1470	Approved
0.7708	Intermediate Similarity	NPD943	Approved
0.7681	Intermediate Similarity	NPD1201	Approved
0.7568	Intermediate Similarity	NPD5404	Approved
0.7568	Intermediate Similarity	NPD5408	Approved
0.7568	Intermediate Similarity	NPD5406	Approved
0.7568	Intermediate Similarity	NPD5405	Approved
0.75	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3300	Phase 2
0.7482	Intermediate Similarity	NPD3023	Approved
0.7482	Intermediate Similarity	NPD3026	Approved
0.7464	Intermediate Similarity	NPD3025	Approved
0.7464	Intermediate Similarity	NPD3024	Approved
0.7439	Intermediate Similarity	NPD7473	Discontinued
0.7383	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD3022	Approved
0.7368	Intermediate Similarity	NPD3021	Approved
0.7326	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6663	Approved
0.7256	Intermediate Similarity	NPD6232	Discontinued
0.725	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5736	Approved
0.7195	Intermediate Similarity	NPD6959	Discontinued
0.7133	Intermediate Similarity	NPD9269	Phase 2
0.7101	Intermediate Similarity	NPD5951	Approved
0.7099	Intermediate Similarity	NPD8438	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3092	Approved
0.7055	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1465	Phase 2
0.7037	Intermediate Similarity	NPD2801	Approved
0.7025	Intermediate Similarity	NPD6273	Approved
0.7021	Intermediate Similarity	NPD3091	Approved
0.7007	Intermediate Similarity	NPD9494	Approved
0.7006	Intermediate Similarity	NPD1511	Approved
0.7	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3620	Phase 2
0.6993	Remote Similarity	NPD6100	Approved
0.6993	Remote Similarity	NPD6099	Approved
0.6986	Remote Similarity	NPD3094	Phase 2
0.698	Remote Similarity	NPD3764	Approved
0.6975	Remote Similarity	NPD1934	Approved
0.6964	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6166	Phase 2
0.6964	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7635	Approved
0.6954	Remote Similarity	NPD230	Phase 1
0.6948	Remote Similarity	NPD2346	Discontinued
0.6941	Remote Similarity	NPD5844	Phase 1
0.6936	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2799	Discontinued
0.6923	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4059	Approved
0.6923	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD1512	Approved
0.6914	Remote Similarity	NPD8150	Discontinued
0.6897	Remote Similarity	NPD3972	Approved
0.6894	Remote Similarity	NPD3226	Approved
0.689	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD2935	Discontinued
0.6871	Remote Similarity	NPD1164	Approved
0.686	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD9268	Approved
0.6852	Remote Similarity	NPD7028	Phase 2
0.6849	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD3882	Suspended
0.6839	Remote Similarity	NPD8313	Approved
0.6839	Remote Similarity	NPD8312	Approved
0.6838	Remote Similarity	NPD2342	Discontinued
0.6831	Remote Similarity	NPD7610	Discontinued
0.6829	Remote Similarity	NPD7819	Suspended
0.6821	Remote Similarity	NPD8032	Phase 2
0.6815	Remote Similarity	NPD4628	Phase 3
0.6806	Remote Similarity	NPD3095	Discontinued
0.6803	Remote Similarity	NPD1283	Approved
0.6802	Remote Similarity	NPD7074	Phase 3
0.6797	Remote Similarity	NPD6651	Approved
0.6795	Remote Similarity	NPD970	Clinical (unspecified phase)
0.679	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8127	Discontinued
0.6784	Remote Similarity	NPD7228	Approved
0.6781	Remote Similarity	NPD4878	Approved
0.6772	Remote Similarity	NPD6190	Approved
0.6772	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD6234	Discontinued
0.676	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD2800	Approved
0.675	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.675	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.675	Remote Similarity	NPD2532	Approved
0.675	Remote Similarity	NPD2534	Approved
0.675	Remote Similarity	NPD2533	Approved
0.6748	Remote Similarity	NPD4380	Phase 2
0.6744	Remote Similarity	NPD7054	Approved
0.6736	Remote Similarity	NPD1651	Approved
0.6735	Remote Similarity	NPD1755	Approved
0.6731	Remote Similarity	NPD2344	Approved
0.6726	Remote Similarity	NPD5494	Approved
0.6718	Remote Similarity	NPD1809	Phase 2
0.6711	Remote Similarity	NPD2798	Approved
0.6709	Remote Similarity	NPD3750	Approved
0.6709	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7472	Approved
0.6692	Remote Similarity	NPD3020	Approved
0.669	Remote Similarity	NPD4626	Approved
0.6689	Remote Similarity	NPD7008	Discontinued
0.6689	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4060	Phase 1
0.6667	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD37	Approved
0.6629	Remote Similarity	NPD7251	Discontinued
0.6629	Remote Similarity	NPD5029	Approved
0.6629	Remote Similarity	NPD5031	Approved
0.6629	Remote Similarity	NPD5027	Approved
0.6625	Remote Similarity	NPD7236	Approved
0.6622	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD7075	Discontinued
0.6603	Remote Similarity	NPD1510	Phase 2
0.66	Remote Similarity	NPD258	Approved
0.66	Remote Similarity	NPD257	Approved
0.6599	Remote Similarity	NPD1281	Approved
0.6594	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD5034	Approved
0.6591	Remote Similarity	NPD4954	Approved
0.6591	Remote Similarity	NPD4955	Approved
0.6591	Remote Similarity	NPD5028	Approved
0.6591	Remote Similarity	NPD36	Approved
0.6591	Remote Similarity	NPD5026	Approved
0.659	Remote Similarity	NPD3818	Discontinued
0.6584	Remote Similarity	NPD2420	Approved
0.6584	Remote Similarity	NPD2421	Approved
0.6581	Remote Similarity	NPD1607	Approved
0.6579	Remote Similarity	NPD7095	Approved
0.6577	Remote Similarity	NPD1876	Approved
0.6571	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6797	Phase 2
0.657	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD2309	Approved
0.6558	Remote Similarity	NPD1240	Approved
0.6548	Remote Similarity	NPD4965	Approved
0.6548	Remote Similarity	NPD4966	Approved
0.6548	Remote Similarity	NPD7768	Phase 2
0.6548	Remote Similarity	NPD4967	Phase 2
0.6543	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD288	Approved
0.6536	Remote Similarity	NPD3268	Approved
0.6536	Remote Similarity	NPD2313	Discontinued
0.6534	Remote Similarity	NPD5030	Phase 2
0.6527	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD2488	Approved
0.6519	Remote Similarity	NPD2490	Approved
0.6515	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD2605	Approved
0.6513	Remote Similarity	NPD2606	Approved
0.6512	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD3749	Approved
0.6507	Remote Similarity	NPD4093	Discontinued
0.6506	Remote Similarity	NPD6873	Phase 2
0.6506	Remote Similarity	NPD7411	Suspended
0.6503	Remote Similarity	NPD6535	Approved
0.6503	Remote Similarity	NPD6534	Approved
0.65	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.65	Remote Similarity	NPD4750	Phase 3
0.65	Remote Similarity	NPD4110	Phase 3
0.6497	Remote Similarity	NPD7808	Phase 3
0.6494	Remote Similarity	NPD7177	Discontinued
0.6492	Remote Similarity	NPD8151	Discontinued
0.6488	Remote Similarity	NPD5978	Approved
0.6488	Remote Similarity	NPD5977	Approved
0.6488	Remote Similarity	NPD3817	Phase 2
0.6486	Remote Similarity	NPD7699	Phase 2
0.6486	Remote Similarity	NPD7700	Phase 2
0.6485	Remote Similarity	NPD3455	Phase 2
0.6484	Remote Similarity	NPD5968	Phase 3
0.6474	Remote Similarity	NPD4097	Suspended
0.6471	Remote Similarity	NPD5155	Approved
0.6471	Remote Similarity	NPD5156	Approved
0.6466	Remote Similarity	NPD2860	Approved
0.6466	Remote Similarity	NPD844	Approved
0.6466	Remote Similarity	NPD2859	Approved
0.6464	Remote Similarity	NPD6836	Approved
0.6463	Remote Similarity	NPD1751	Approved
0.6463	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD2286	Discontinued

Structure

NPC49911 OpenBabel07101718272D 32 36 0 0 1 0 0 0 0 0999 V2000 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 5 27 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 28 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 1 1 1 0 0 0 15 20 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 29 2 0 0 0 0 19 24 2 0 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 21 25 1 6 0 0 0 21 27 1 0 0 0 0 22 26 1 6 0 0 0 22 28 1 0 0 0 0 24 32 1 0 0 0 0 25 3 1 1 0 0 0 26 4 1 1 0 0 0 27 28 1 6 0 0 0 28 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44558966
ChEMBL	CHEMBL454828
ZINC

Physicochemical Properties

Molecular Weight:	438.28
ALogP:	0.6972
MLogP:	4.1
XLogP:	6.814
# Rotatable Bonds:	8
Polar Surface Area:	74.6
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	32

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